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Sr2LaSi

Alexandria ALEX

Alex-ID: agm002891007 · Space group: I-42d (#122)

Basic Information

Formula
Sr2LaSi
Alex-ID
agm002891007
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
340.38
ų
Cell a
10.5551
Å
Cell b
10.5551
Å
Cell c
8.0647
Å
α angle
49.13
°
β angle
49.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2LaSi
Sr
4.00 · 50.0%
Si
2.00 · 25.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4465
eV/atom
Formation energy
0.0686
eV/atom
Corrected total energy
-26.9101
eV
Raw total energy
-26.9101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.8882
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

LaSi Sr

Computed at

2017-03-19 08:56:29

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002891007).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002891007
data_agm002891007
_cell_length_a     10.55507
_cell_length_b     10.55507
_cell_length_c     8.06468
_cell_angle_alpha  49.12572
_cell_angle_beta   49.12572
_cell_angle_gamma  90.00000
_cell_volume       340.37832
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sr1 Sr 0.51101 0.12500 0.25000 1.00000
  Sr2 Sr 0.23899 0.62500 0.25000 1.00000
  Sr3 Sr 0.37500 0.48899 0.75000 1.00000
  Sr4 Sr 0.87500 0.76101 0.75000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  La2 La 0.75000 0.25000 0.50000 1.00000
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